1-(2,2-diphenylethyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea

• ChemBase ID: 416178
• Molecular Formular: C18H18N4OS
• Molecular Mass: 338.42672
• Monoisotopic Mass: 338.12013222
• SMILES: c1(sc(nn1)C)NC(=O)NCC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(Nc1nnc(s1)C)NCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C18H18N4OS/c1-13-21-22-18(24-13)20-17(23)19-12-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16H,12H2,1H3,(H2,19,20,22,23)
• InChIKey: DHYVTRAMOYCGNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-diphenylethyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
• IUPAC Traditional name: 1-(2,2-diphenylethyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
• Synonyms: N-(2,2-diphenylethyl)-N'-(5-methyl-1,3,4-thiadiazol-2-yl)urea

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.72
• LOG S: -4.85
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2

JChem

• Molar Refractivity: 97.6738 cm^3
• Polarizability: 36.057076 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.351087
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1953514
• LogD (pH = 7.4): 3.1948972
• Log P: 3.1953588